git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@413 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-03-20 20:14:06 +00:00
parent 4c9e27f309
commit c51298f366
8 changed files with 54 additions and 4 deletions

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@ -40,6 +40,14 @@ angle type 1 to be computed with a <I>harmonic</I> potential with
coefficients 80.0, 1.2 for K, r0. All other angle types (2-N) would
be computed with a <I>cosine</I> potential with coefficient 50.0 for K.
</P>
<P>If the angle <I>class2</I> potential is one of the hybrid styles, it
requires additional BondBond and BondAngle coefficients be specified
in the data file. These lines must also have an additional "class2"
argument added after the angle type. For angle types which are
assigned to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The BondBond and BondAngle coeffs for that
angle type will then be ignored.
</P>
<P>An angle style of <I>none</I> can be specified as an argument to
angle_style hybrid and the corresponding angle_coeff commands, if you
desire to turn off certain angle types.

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@ -37,6 +37,14 @@ angle type 1 to be computed with a {harmonic} potential with
coefficients 80.0, 1.2 for K, r0. All other angle types (2-N) would
be computed with a {cosine} potential with coefficient 50.0 for K.
If the angle {class2} potential is one of the hybrid styles, it
requires additional BondBond and BondAngle coefficients be specified
in the data file. These lines must also have an additional "class2"
argument added after the angle type. For angle types which are
assigned to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The BondBond and BondAngle coeffs for that
angle type will then be ignored.
An angle style of {none} can be specified as an argument to
angle_style hybrid and the corresponding angle_coeff commands, if you
desire to turn off certain angle types.

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@ -41,6 +41,15 @@ potential with coefficients 80.0, 1.2 for K, d, n. Dihedral type 2
would be computed with a <I>helix</I> potential with coefficients 10.0,
10.0, 10.0 for A, B, C.
</P>
<P>If the dihedral <I>class2</I> potential is one of the hybrid styles, it
requires additional MiddleBondTorsion, EndBondTorsion, AngleTorsion,
AngleAngleTorsion, and BondBond13 coefficients be specified in the
data file. These lines must also have an additional "class2" argument
added after the dihedral type. For dihedral types which are assigned
to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The MiddleBondTorsion, etc coeffs for that
dihedral type will then be ignored.
</P>
<P>A dihedral style of <I>none</I> can be specified as an argument to
dihedral_style hybrid and the corresponding dihedral_coeff commands,
if you desire to turn off certain dihedral types.

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@ -38,6 +38,15 @@ potential with coefficients 80.0, 1.2 for K, d, n. Dihedral type 2
would be computed with a {helix} potential with coefficients 10.0,
10.0, 10.0 for A, B, C.
If the dihedral {class2} potential is one of the hybrid styles, it
requires additional MiddleBondTorsion, EndBondTorsion, AngleTorsion,
AngleAngleTorsion, and BondBond13 coefficients be specified in the
data file. These lines must also have an additional "class2" argument
added after the dihedral type. For dihedral types which are assigned
to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The MiddleBondTorsion, etc coeffs for that
dihedral type will then be ignored.
A dihedral style of {none} can be specified as an argument to
dihedral_style hybrid and the corresponding dihedral_coeff commands,
if you desire to turn off certain dihedral types.

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@ -41,7 +41,7 @@ displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5
</PRE>
<P><B>Description:</B>
</P>
<P>Displace a group of atoms. This can be useful to move atoms a large
<P>Displace a group of atoms. This can be used to move atoms a large
distance before beginning a simulation. For example, in a shear
simulation, an initial strain can be imposed on the system. Or two
groups of atoms can be brought into closer proximity.
@ -74,7 +74,7 @@ large distance.
<P>This command requires inter-processor communication to migrate atoms
once they have been displaced. This means that your system must be
ready to perform a simulation before using this command (force fields
setup, atom masses set, etc).
are setup, atom masses are set, etc).
</P>
<P><B>Related commands:</B>
</P>

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@ -33,7 +33,7 @@ displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5 :pre
[Description:]
Displace a group of atoms. This can be useful to move atoms a large
Displace a group of atoms. This can be used to move atoms a large
distance before beginning a simulation. For example, in a shear
simulation, an initial strain can be imposed on the system. Or two
groups of atoms can be brought into closer proximity.
@ -66,7 +66,7 @@ large distance.
This command requires inter-processor communication to migrate atoms
once they have been displaced. This means that your system must be
ready to perform a simulation before using this command (force fields
setup, atom masses set, etc).
are setup, atom masses are set, etc).
[Related commands:]

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@ -41,6 +41,14 @@ potential with coefficients 120.0, 30 for K, X0. Improper type 2
would be computed with a <I>cvff</I> potential with coefficients 20.0, -1,
2 for K, d, n.
</P>
<P>If the improper <I>class2</I> potential is one of the hybrid styles, it
requires additional AngleAngle coefficients be specified in the data
file. These lines must also have an additional "class2" argument
added after the improper type. For improper types which are assigned
to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The AngleAngle coeffs for that improper
type will then be ignored.
</P>
<P>An improper style of <I>none</I> can be specified as an argument to
improper_style hybrid and the corresponding improper_coeff commands,
if you desire to turn off certain improper types.

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@ -38,6 +38,14 @@ potential with coefficients 120.0, 30 for K, X0. Improper type 2
would be computed with a {cvff} potential with coefficients 20.0, -1,
2 for K, d, n.
If the improper {class2} potential is one of the hybrid styles, it
requires additional AngleAngle coefficients be specified in the data
file. These lines must also have an additional "class2" argument
added after the improper type. For improper types which are assigned
to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The AngleAngle coeffs for that improper
type will then be ignored.
An improper style of {none} can be specified as an argument to
improper_style hybrid and the corresponding improper_coeff commands,
if you desire to turn off certain improper types.